N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

C38H34ClF6N7O2 — CID 123398398

About N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (PubChem CID 123398398) has the molecular formula C38H34ClF6N7O2 and a molecular weight of 770.18 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• PubChem CID: 123398398
• Molecular Formula: C38H34ClF6N7O2
• Molecular Weight: 770.18 g/mol
• Exact Mass: 769.24
• IUPAC Name: N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• SMILES: CNc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CCC43)ccc(Cl)c12
• InChI: InChI=1S/C38H34ClF6N7O2/c1-37(2,54)12-11-21-5-6-22(23-8-10-26(39)30-33(23)51(4)50-36(30)46-3)31(47-21)27(15-18-13-19(40)16-20(41)14-18)48-28(53)17-52-34-29(32(49-52)35(42)43)24-7-9-25(24)38(34,44)45/h5-6,8,10,13-14,16,24-25,27,35,54H,7,9,15,17H2,1-4H3,(H,46,50)(H,48,53)
• InChIKey: SSXANDWQALPAMM-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.18
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The IUPAC name of N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (CID 123398398) is N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

What is the SMILES notation for N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The canonical SMILES for N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is CNc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CCC43)ccc(Cl)c12.

What is the InChIKey of N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The InChIKey is SSXANDWQALPAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClF6N7O2/c1-37(2,54)12-11-21-5-6-22(23-8-10-26(39)30-33(23)51(4)50-36(30)46-3)31(47-21)27(15-18-13-19(40)16-20(41)14-18)48-28(53)17-52-34-29(32(49-52)35(42)43)24-7-9-25(24)38(34,44)45/h5-6,8,10,13-14,16,24-25,27,35,54H,7,9,15,17H2,1-4H3,(H,46,50)(H,48,53).

What are the key properties of N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide has a molecular weight of 770.18 g/mol, XLogP of 7.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-1-methyl-3-(methylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is sourced from PubChem (CID 123398398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).